MineralsCloud / qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
☆30Updated 3 months ago
Alternatives and similar repositories for qha
Users that are interested in qha are comparing it to the libraries listed below
Sorting:
- ☆12Updated 7 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 4 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 6 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆13Updated this week
- Julia codes to play with Phonons☆24Updated 6 years ago
- python workflow for GW-BSE calculation☆28Updated last year
- TDEP Tutorials☆29Updated last month
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 5 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- ☆19Updated 4 months ago
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated this week
- ☆20Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆31Updated last year
- Semiemperical quasiharmonic thermal elasticity☆18Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated last week
- A tool for creating and manipulating tight-binding models.☆39Updated 2 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 7 months ago
- ☆28Updated 2 years ago
- A phonon irreducible representations calculator☆20Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆21Updated 4 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆15Updated last month
- D3Q + thermal2☆25Updated last month